LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.92008 3.92008 3.92008 Created orthogonal box = (0 0 0) to (39.2008 39.2008 39.2008) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.19819 ghost atom cutoff = 8.19819 binsize = 4.0991, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -23079.989 0 -22907.78 3085.7408 60240.017 1000 342.29416 -22884.034 0 -22707.099 2834.0432 60940.443 Loop time of 15.7615 on 1 procs for 1000 steps with 4000 atoms Performance: 5.482 ns/day, 4.378 hours/ns, 63.446 timesteps/s 58.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.403 | 15.403 | 15.403 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058698 | 0.058698 | 0.058698 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25171 | 0.25171 | 0.25171 | 0.0 | 1.60 Other | | 0.04857 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339320 ave 339320 max 339320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339320 Ave neighs/atom = 84.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 342.29416 -22884.034 0 -22707.099 2834.0432 60940.443 2000 306.35135 -22889.951 0 -22731.594 -286.13447 60986.029 Loop time of 17.9557 on 1 procs for 1000 steps with 4000 atoms Performance: 4.812 ns/day, 4.988 hours/ns, 55.693 timesteps/s 53.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.62 | 17.62 | 17.62 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07108 | 0.07108 | 0.07108 | 0.0 | 0.40 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.23072 | 0.23072 | 0.23072 | 0.0 | 1.28 Other | | 0.03386 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 351389 ave 351389 max 351389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351389 Ave neighs/atom = 87.8473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 306.35135 -22889.951 0 -22731.594 -286.13447 60986.029 3000 335.709 -22891.033 0 -22717.501 1106.8648 60952.061 Loop time of 16.9978 on 1 procs for 1000 steps with 4000 atoms Performance: 5.083 ns/day, 4.722 hours/ns, 58.831 timesteps/s 56.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.975 | 12.975 | 12.975 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0537 | 0.0537 | 0.0537 | 0.0 | 0.41 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.16686 | 0.16686 | 0.16686 | 0.0 | 1.26 Other | | 0.03293 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349705 ave 349705 max 349705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349705 Ave neighs/atom = 87.4262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 316.72124 -22903.19 0 -22739.473 -838.44997 60950.194 4000 309.42488 -22910.101 0 -22750.156 354.76986 60899.2 Loop time of 14.8388 on 1 procs for 1000 steps with 4000 atoms Performance: 5.823 ns/day, 4.122 hours/ns, 67.391 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.585 | 14.585 | 14.585 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05356 | 0.05356 | 0.05356 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18349 | 0.18349 | 0.18349 | 0.0 | 1.24 Other | | 0.01723 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349663 ave 349663 max 349663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349663 Ave neighs/atom = 87.4158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 309.42488 -22910.101 0 -22750.156 354.76986 60899.2 5000 311.10241 -22909.127 0 -22748.314 1168.8539 60880.968 Loop time of 15.0422 on 1 procs for 1000 steps with 4000 atoms Performance: 5.744 ns/day, 4.178 hours/ns, 66.480 timesteps/s 62.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.72 | 14.72 | 14.72 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078182 | 0.078182 | 0.078182 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22651 | 0.22651 | 0.22651 | 0.0 | 1.51 Other | | 0.01743 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349698 ave 349698 max 349698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349698 Ave neighs/atom = 87.4245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.846674586372, Press = 266.620352687557 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 311.10241 -22909.127 0 -22748.314 1168.8539 60880.968 6000 330.26977 -22898.424 0 -22727.703 774.44294 60934.625 Loop time of 12.9549 on 1 procs for 1000 steps with 4000 atoms Performance: 6.669 ns/day, 3.599 hours/ns, 77.191 timesteps/s 69.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.693 | 12.693 | 12.693 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03264 | 0.03264 | 0.03264 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21189 | 0.21189 | 0.21189 | 0.0 | 1.64 Other | | 0.01722 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350776 ave 350776 max 350776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350776 Ave neighs/atom = 87.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.320058452392, Press = -52.645913567568 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 330.26977 -22898.424 0 -22727.703 774.44294 60934.625 7000 336.36305 -22895.636 0 -22721.766 -1760.9446 61003.911 Loop time of 13.6516 on 1 procs for 1000 steps with 4000 atoms Performance: 6.329 ns/day, 3.792 hours/ns, 73.251 timesteps/s 66.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.423 | 13.423 | 13.423 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033266 | 0.033266 | 0.033266 | 0.0 | 0.24 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17729 | 0.17729 | 0.17729 | 0.0 | 1.30 Other | | 0.01758 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350533 ave 350533 max 350533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350533 Ave neighs/atom = 87.6333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.085624064788, Press = -20.5631964464463 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 336.36305 -22895.636 0 -22721.766 -1760.9446 61003.911 8000 340.0439 -22896.342 0 -22720.569 -2166.5847 61011.664 Loop time of 17.6861 on 1 procs for 1000 steps with 4000 atoms Performance: 4.885 ns/day, 4.913 hours/ns, 56.542 timesteps/s 53.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.372 | 17.372 | 17.372 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050336 | 0.050336 | 0.050336 | 0.0 | 0.28 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.24589 | 0.24589 | 0.24589 | 0.0 | 1.39 Other | | 0.01818 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349910 ave 349910 max 349910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349910 Ave neighs/atom = 87.4775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.207585730195, Press = -10.9930099584662 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 318.76628 -22908.073 0 -22743.299 2152.5212 60859.854 9000 315.66077 -22910.325 0 -22747.157 2094.5258 60855.386 Loop time of 17.9459 on 1 procs for 1000 steps with 4000 atoms Performance: 4.814 ns/day, 4.985 hours/ns, 55.723 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.647 | 17.647 | 17.647 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068441 | 0.068441 | 0.068441 | 0.0 | 0.38 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21339 | 0.21339 | 0.21339 | 0.0 | 1.19 Other | | 0.0175 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350225 ave 350225 max 350225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350225 Ave neighs/atom = 87.5563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.983907980671, Press = -3.0161041139384 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 315.66077 -22910.325 0 -22747.157 2094.5258 60855.386 10000 324.26189 -22910.818 0 -22743.204 -175.54116 60904.222 Loop time of 17.7751 on 1 procs for 1000 steps with 4000 atoms Performance: 4.861 ns/day, 4.938 hours/ns, 56.259 timesteps/s 54.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.464 | 17.464 | 17.464 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054877 | 0.054877 | 0.054877 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22974 | 0.22974 | 0.22974 | 0.0 | 1.29 Other | | 0.02635 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350090 ave 350090 max 350090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350090 Ave neighs/atom = 87.5225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.178895442705, Press = -1.61666677848298 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 324.26189 -22910.818 0 -22743.204 -175.54116 60904.222 11000 305.75975 -22908.441 0 -22750.39 1126.3095 60880.375 Loop time of 15.8468 on 1 procs for 1000 steps with 4000 atoms Performance: 5.452 ns/day, 4.402 hours/ns, 63.104 timesteps/s 57.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.539 | 15.539 | 15.539 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04145 | 0.04145 | 0.04145 | 0.0 | 0.26 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.22613 | 0.22613 | 0.22613 | 0.0 | 1.43 Other | | 0.03962 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349772 ave 349772 max 349772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349772 Ave neighs/atom = 87.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.126103380943, Press = -6.39977653489684 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 305.75975 -22908.441 0 -22750.39 1126.3095 60880.375 12000 314.93161 -22905.831 0 -22743.039 512.94142 60905.394 Loop time of 13.7955 on 1 procs for 1000 steps with 4000 atoms Performance: 6.263 ns/day, 3.832 hours/ns, 72.488 timesteps/s 65.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.514 | 13.514 | 13.514 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098294 | 0.098294 | 0.098294 | 0.0 | 0.71 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14978 | 0.14978 | 0.14978 | 0.0 | 1.09 Other | | 0.03348 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350018 ave 350018 max 350018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350018 Ave neighs/atom = 87.5045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120633619284, Press = -3.36120119800346 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 314.93161 -22905.831 0 -22743.039 512.94142 60905.394 13000 303.15834 -22907.8 0 -22751.094 -225.71684 60915.159 Loop time of 16.6752 on 1 procs for 1000 steps with 4000 atoms Performance: 5.181 ns/day, 4.632 hours/ns, 59.969 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.352 | 16.352 | 16.352 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052576 | 0.052576 | 0.052576 | 0.0 | 0.32 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.25303 | 0.25303 | 0.25303 | 0.0 | 1.52 Other | | 0.01772 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349989 ave 349989 max 349989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349989 Ave neighs/atom = 87.4972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.010445951016, Press = -3.19247603446129 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 303.15834 -22907.8 0 -22751.094 -225.71684 60915.159 14000 316.06126 -22909.559 0 -22746.183 737.96593 60889.359 Loop time of 16.4379 on 1 procs for 1000 steps with 4000 atoms Performance: 5.256 ns/day, 4.566 hours/ns, 60.835 timesteps/s 56.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.082 | 16.082 | 16.082 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048584 | 0.048584 | 0.048584 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26148 | 0.26148 | 0.26148 | 0.0 | 1.59 Other | | 0.04633 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349720 ave 349720 max 349720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349720 Ave neighs/atom = 87.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916875847184, Press = -1.05405082546278 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 316.06126 -22909.559 0 -22746.183 737.96593 60889.359 15000 320.17981 -22908.568 0 -22743.064 -147.91247 60912.866 Loop time of 21.1015 on 1 procs for 1000 steps with 4000 atoms Performance: 4.094 ns/day, 5.862 hours/ns, 47.390 timesteps/s 46.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.746 | 20.746 | 20.746 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034862 | 0.034862 | 0.034862 | 0.0 | 0.17 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.25156 | 0.25156 | 0.25156 | 0.0 | 1.19 Other | | 0.06952 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349797 ave 349797 max 349797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349797 Ave neighs/atom = 87.4493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.036219855572, Press = 1.0633226396262 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 320.17981 -22908.568 0 -22743.064 -147.91247 60912.866 16000 313.66444 -22907.871 0 -22745.735 -1543.535 60952.244 Loop time of 18.688 on 1 procs for 1000 steps with 4000 atoms Performance: 4.623 ns/day, 5.191 hours/ns, 53.510 timesteps/s 46.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.307 | 18.307 | 18.307 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065423 | 0.065423 | 0.065423 | 0.0 | 0.35 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.28176 | 0.28176 | 0.28176 | 0.0 | 1.51 Other | | 0.03406 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349581 ave 349581 max 349581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349581 Ave neighs/atom = 87.3953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.051641536763, Press = -1.72332622567957 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 313.66444 -22907.871 0 -22745.735 -1543.535 60952.244 17000 315.963 -22907.227 0 -22743.902 3688.9825 60829.205 Loop time of 17.9995 on 1 procs for 1000 steps with00 atoms Performance: 4.210 ns/day, 5.701 hours/ns, 48.722 timesteps/s 45.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.069 | 20.069 | 20.069 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07336 | 0.07336 | 0.07336 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.26903 | 0.26903 | 0.26903 | 0.0 | 1.31 Other | | 0.1132 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348621 ave 348621 max 348621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348621 Ave neighs/atom = 87.1552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.2277645715, Press = 2.15451433709949 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 276.7075 -22929.848 0 -22786.815 -1795.549 60868.568 18000 270.60578 -22933.51 0 -22793.631 -461.12242 60824.403 Loop time of 20.3833 on 1 procs for 1000 steps with 4000 atoms Performance: 4.239 ns/day, 5.662 hours/ns, 49.060 timesteps/s 46.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.019 | 20.019 | 20.019 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068282 | 0.068282 | 0.068282 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.26167 | 0.26167 | 0.26167 | 0.0 | 1.28 Other | | 0.03399 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348489 ave 348489 max 348489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348489 Ave neighs/atom = 87.1222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.134086686316, Press = 0.858220689939279 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 270.60578 -22933.51 0 -22793.631 -461.12242 60824.403 19000 271.00529 -22927.986 0 -22787.9 -1109.223 60856.966 Loop time of 19.8882 on 1 procs for 1000 steps with 4000 atoms Performance: 4.344 ns/day, 5.525 hours/ns, 50.281 timesteps/s 47.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.563 | 19.563 | 19.563 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070161 | 0.070161 | 0.070161 | 0.0 | 0.35 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.22607 | 0.22607 | 0.22607 | 0.0 | 1.14 Other | | 0.029 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348903 ave 348903 max 348903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348903 Ave neighs/atom = 87.2258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.075636735058, Press = 0.798774387699621 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rankr MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 328.69444 -22895.888 0 -22725.983 105.63524 60958.989 20000 324.33887 -22896.303 0 -22728.649 -224.00045 60959.766 Loop time of 18.6327 on 1 procs for 1000 steps with 4000 atoms Performance: 4.637 ns/day, 5.176 hours/ns, 53.669 timesteps/s 48.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.258 | 18.258 | 18.258 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056962 | 0.056962 | 0.056962 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30012 | 0.30012 | 0.30012 | 0.0 | 1.61 Other | | 0.01758 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350098 ave 350098 max 350098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350098 Ave neighs/atom = 87.5245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.900228039922, Press = -2.00642158476216 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 324.33887 -22896.303 0 -22728.649 -224.00045 60959.766 21000 339.76165 -22895.588 0 -22719.962 1792.214 60915.672 Loop time of 18.9737 on 1 procs for 1000 steps with 4000 atoms Performance: 4.554 ns/day, 5.270 hours/ns, 52.705 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.642 | 18.642 | 18.642 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035383 | 0.035383 | 0.035383 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26601 | 0.26601 | 0.26601 | 0.0 | 1.40 Other | | 0.03071 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350184 ave 350184 max 350184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350184 Ave neighs/atom = 87.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834400783558, Press = -1.70763091263672 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 339.76165 -22895.588 0 -22719.962 1792.214 60915.672 22000 335.14292 -22897.736 0 -22724.496 2093.0161 60908.089 Loop time of 23.4735 on 1 procs for 1000 steps with 4000 atoms Performance: 3.681 ns/day, 6.520 hours/ns, 42.601 timesteps/s 40.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.064 | 23.064 | 23.064 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099712 | 0.099712 | 0.099712 | 0.0 | 0.42 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.28236 | 0.28236 | 0.28236 | 0.0 | 1.20 Other | | 0.02767 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0s: 348702 ave 348702 max 348702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348702 Ave neighs/atom = 87.1755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.039538839663, Press = -0.275879726713902 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 278.25106 -22929.914 0 -22786.083 741.08686 60807.385 23000 275.32065 -22933.535 0 -22791.218 1159.9034 60783.896 Loop time of 23.4693 on 1 procs for 1000 steps with 4000 atoms Performance: 3.681 ns/day, 6.519 hours/ns, 42.609 timesteps/s 40.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.95 | 22.95 | 22.95 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06949 | 0.06949 | 0.06949 | 0.0 | 0.30 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.3597 | 0.3597 | 0.3597 | 0.0 | 1.53 Other | | 0.09002 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348997 ave 348997 max 348997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348997 Ave neighs/atom = 87.2493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.097249155424, Press = -0.582069618417713 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 275.32065 -22933.535 0 -22791.218 1159.9034 60783.896 24000 275.07992 -22929.388 0 -22787.196 544.62953 60814.092 Loop time of 22.1747 on 1 procs for 1000 steps with 4000 atoms Performance: 3.896 ns/day, 6.160 hours/ns, 45.096 timesteps/s 41.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.669 | 21.669 | 21.669 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085999 | 0.085999 | 0.085999 | 0.0 | 0.39 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.38594 | 0.38594 | 0.38594 | 0.0 | 1.74 Other | | 0.03325 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348982 ave 348982 max 348982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348982 Ave neighs/atom = 87.2455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.138583370649, Press = -0.819712111933774 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 275.07992 -22929.388 0 -22787.196 544.62953 60814.092 25000 277.14238 -22936.062 0 -22792.804 -799.89404 60819.801 Loop time of 21.0885 on 1 procs for 1000 steps with 4000 atoms Performance: 4.097 ns/day, 5.858 hours/ns, 47.419 timesteps/s 46.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.754 | 20.754 | 20.754 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034413 | 0.034413 | 0.034413 | 0 0.0 | 0.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.29824 | 0.29824 | 0.29824 | 0.0 | 1.34 Other | | 0.01819 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350691 ave 350691 max 350691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350691 Ave neighs/atom = 87.6727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.809078901601, Press = -2.60003783596434 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 339.50858 -22897.753 0 -22722.257 365.98427 60942.851 26000 331.78285 -22893.726 0 -22722.224 425.41053 60956.506 Loop time of 21.893 on 1 procs for 1000 steps with 4000 atoms Performance: 3.946 ns/day, 6.081 hours/ns, 45.677 timesteps/s 46.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.361 | 21.361 | 21.361 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10763 | 0.10763 | 0.10763 | 0.0 | 0.49 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.36691 | 0.36691 | 0.36691 | 0.0 | 1.68 Other | | 0.05729 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350382 ave 350382 max 350382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350382 Ave neighs/atom = 87.5955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.822442341733, Press = -3.6136481353308 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 331.78285 -22893.726 0 -22722.224 425.41053 60956.506 27000 332.62573 -22898.929 0 -22726.991 1516.2777 60911.493 Loop time of 21.2671 on 1 procs for 1000 steps with 4000 atoms Performance: 4.063 ns/day, 5.908 hours/ns, 47.021 timesteps/s 45.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.815 | 20.815 | 20.815 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087601 | 0.087601 | 0.087601 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.31064 | 0.31064 | 0.31064 | 0.0 | 1.46 Other | | 0.0537 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350551 ave 350551 max 350551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350551 Ave neighs/atom = 87.6377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869874616287, Press = -1.915462581798 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 332.62573 -22898.929 0 -22726.991 1516.2777 60911.493 28000 332.12597 -22896.6 0 -22724.921 3311.9099 60873.219 Loop time of 17.8263 on 1 procs for 1000 steps with 4000 atoms Performance: 4.847 ns/day, 4.952 hours/ns, 56.097 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.507 | 17.507 | 17.507 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084193 | 0.084193 | 0.084193 | 0.0 | 0.47 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.18625 | 0.18625 | 0.18625 | 0.0 | 1.04 Other | | 0.04913 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350428 ave 350428 max 350428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350428 Ave neighs/atom = 87.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.822191451171, Press = -1.58189896279463 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 332.12597 -22896.6 0 -22724.921 3311.9099 60873.219 29000 328.8719 -22898.281 0 -22728.283 827.60838 60927.484 Loop time of 17.6802 on 1 procs for 1000 steps with 4000 atoms Performance: 4.887 ns/day, 4.911 hours/ns, 56.560 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.378 | 17.378 | 17.378 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055794 | 0.055794 | 0.055794 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.22918 | 0.22918 | 0.22918 | 0.0 | 1.30 Other | | 0.01702 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350339 ave 350339 max 350339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350339 Ave neighs/atom = 87.5847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.844593115824, Press = -1.46185363850695 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 328.8719 -22898.281 0 -22728.283 827.60838 60927.484 30000 335.22777 -22893.891 0 -22720.608 -1442.8828 61003.517 Loop time of 17.5504 on 1 procs for 1000 steps with 4000 atoms Performance: 4.923 ns/day, 4.875 hours/ns, 56.979 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.115 | 17.115 | 17.115 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10736 | 0.10736 | 0.10736 | 0.0 | 0.61 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.29502 | 0.29502 | 0.29502 | 0.0 | 1.68 Other | | 0.03263 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350070 ave 350070 max 350070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350070 Ave neighs/atom = 87.5175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815272832625, Press = -2.22905079628021 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 335.22777 -22893.891 0 -22720.608 -1442.8828 61003.517 31000 333.15846 -22899.707 0 -22727.493 649.48583 60930.938 Loop time of 16.6205 on 1 procs for 1000 steps with 4000 atoms Performance: 5.198 ns/day, 4.617 hours/ns, 60.167 timesteps/s 53.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.242 | 16.242 | 16.242 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087732 | 0.087732 | 0.087732 | 0.0 | 0.53 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.24163 | 0.24163 | 0.24163 | 0.0 | 1.45 Other | | 0.04919 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350139 ave 350139 max 350139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350139 Ave neighs/atom = 87.5348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82092848344, Press = -3.54041247073943 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 333.15846 -22899.707 0 -22727.493 649.48583 60930.938 32000 332.34424 -22895.365 0 -22723.572 1854.6559 60916.905 Loop time of 13.9165 on 1 procs for 1000 steps with 4000 atoms Performance: 6.208 ns/day, 3.866 hours/ns, 71.857 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.684 | 13.684 | 13.684 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043743 | 0.043743 | 0.043743 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.17189 | 0.17189 | 0.17189 | 0.0 | 1.24 Other | | 0.01656 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350170 ave 350170 max 350170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350170 Ave neighs/atom = 87.5425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819613975101, Press = -1.42580467644066 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 332.34424 -22895.365 0 -22723.572 1854.6559 60916.905 33000 342.37569 -22898.408 0 -22721.43 668.9374 60931.462 Loop time of 13.6159 on 1 procs for 1000 steps with 4000 atoms Performance: 6.346 ns/day, 3.782 hours/ns, 73.443 timesteps/s 68.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.296 | 13.296 | 13.296 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082165 | 0.082165 | 0.082165 | 0.0 | 0.60 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.2112 | 0.2112 | 0.2112 | 0.0 | 1.55 Other | | 0.02686 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350380 ave 350380 max 350380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350380 Ave neighs/atom = 87.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.805006696736, Press = -1.54563477885165 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 342.37569 -22898.408 0 -22721.43 668.9374 60931.462 34000 338.86686 -22895.942 0 -22720.778 -4.5411401 60960.501 Loop time of 14.336 on 1 procs for 1000 steps with 4000 atoms Performance: 6.027 ns/day, 3.982 hours/ns, 69.754 timesteps/s 69.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.066 | 14.066 | 14.066 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038311 | 0.038311 | 0.038311 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19738 | 0.19738 | 0.19738 | 0.0 | 1.38 Other | | 0.03462 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350099 ave 350099 max 350099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350099 Ave neighs/atom = 87.5247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814788587772, Press = -2.48979984298801 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 338.86686 -22895.942 0 -22720.778 -4.5411401 60960.501 35000 330.09409 -22895.11 0 -22724.48 1660.0284 60921.428 Loop time of 11.3529 on 1 procs for 1000 steps with 4000 atoms Performance: 7.610 ns/day, 3.154 hours/ns, 88.083 timesteps/s 81.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.138 | 11.138 | 11.138 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048998 | 0.048998 | 0.048998 | 0.0 | 0.43 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.14803 | 0.14803 | 0.14803 | 0.0 | 1.30 Other | | 0.01777 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350216 ave 350216 max 350216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350216 Ave neighs/atom = 87.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819711829603, Press = -2.12016763356941 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 330.09409 -22895.11 0 -22724.48 1660.0284 60921.428 36000 332.82319 -22894.012 0 -22721.972 1557.5389 60925.475 Loop time of 12.1416 on 1 procs for 1000 steps with 4000 atoms Performance: 7.116 ns/day, 3.373 hours/ns, 82.361 timesteps/s 73.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.876 | 11.876 | 11.876 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048902 | 0.048902 | 0.048902 | 0.0 | 0.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18695 | 0.18695 | 0.18695 ther | | 0.01788 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349133 ave 349133 max 349133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349133 Ave neighs/atom = 87.2832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.484759147785, Press = 1.42171017725743 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 293.73955 -22920.773 0 -22768.935 -1122.6646 60882.866 37000 290.95544 -22920.824 0 -22770.426 1311.7343 60827.185 Loop time of 17.7654 on 1 procs for 1000 steps with 4000 atoms Performance: 4.863 ns/day, 4.935 hours/ns, 56.289 timesteps/s 57.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.431 | 17.431 | 17.431 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048238 | 0.048238 | 0.048238 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.26699 | 0.26699 | 0.26699 | 0.0 | 1.50 Other | | 0.01885 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348918 ave 348918 max 348918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348918 Ave neighs/atom = 87.2295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.443585392898, Press = 1.7948663421045 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 290.95544 -22920.824 0 -22770.426 1311.7343 60827.185 38000 293.02391 -22920.159 0 -22768.692 -629.05925 60877.311 Loop time of 13.3759 on 1 procs for 1000 steps with 4000 atoms Performance: 6.459 ns/day, 3.716 hours/ns, 74.761 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.14 | 13.14 | 13.14 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049931 | 0.049931 | 0.049931 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.16773 | 0.16773 | 0.16773 | 0.0 | 1.25 Other | | 0.01831 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349266 ave 349266 max 349266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349266 Ave neighs/atom = 87.3165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434518932081, Press = 0.26113388308273 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 293.02391 -22920.159 0 -22768.692 -629.05925 60877.311 39000 295.03649 -22919.915 0 -22767.407 -1524.6649 60900.232 Loop time of 13.7612 on 1 procs for 1000 steps with 4000 atoms Performance: 6.279 ns/day, 3.823 hours/ns, 72.668 timesteps/s 68.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.504 | 13.504 | 13.504 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032977 | 0.032977 | 0.032977 | 0.0 | 0.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.20122 | 0.20122 | 0.20122 | 0.0 | 1.46 Other | | 0.0234 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349233 ave 349233 max 349233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349233 Ave neighs/atom = 87.3083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.403340846023, Press = 0.391515202445313 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 295.03649 -22919.915 0 -22767.407 -1524.6649 60900.232 40000 293.18461 -22921.236 0 -22769.685 -1294.0174 60893.347 Loop time of 10.9159 on 1 procs for 1000 steps with 4000 atoms Performance: 7.915 ns/day, 3.032 hours/ns, 91.609 timesteps/s 85.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.733 | 10.733 | 10.733 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033021 | 0.033021 | 0.033021 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13237 | 0.13237 | 0.13237 | 0.0 | 1.21 Other | | 0.01791 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349229 ave 349229 max 349229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349229 Ave neighs/atom = 87.3072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.423607737736, Press = 1.37452951117521 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 293.18461 -22921.236 0 -22769.685 -1294.0174 60893.347 41000 295.46633 -22916.021 0 -22763.291 591.41852 60865.923 Loop time of 13.2988 on 1 procs for 1000 steps with 4000 atoms Performance: 6.497 ns/day, 3.694 hours/ns, 75.195 timesteps/s 68.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.991 | 12.991 | 12.991 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048521 | 0.048521 | 0.048521 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2416 | 0.2416 | 0.2416 | 0.0 | 1.82 Other | | 0.01769 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349159 ave 349159 max 349159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349159 Ave neighs/atom = 87.2897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434942904537, Press = 0.369466758659047 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 295.46633 -22916.021 0 -22763.291 591.41852 60865.923 42000 288.36621 -22916.659 0 -22767.599 -2295.2741 60930.23 Loop time of 12.0051 on 1 procs for 1000 steps with 4000 atoms Performance: 7.197 ns/day, 3.335 hours/ns, 83.298 timesteps/s 78.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.771 | 11.771 | 11.771 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033273 | 0.033273 | 0.033273 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18266 | 0.18266 | 0.18266 | 0.0 | 1.52 Other | | 0.01812 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349700 ave 349700 max 349700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349700 Ave neighs/atom = 87.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.491781418364, Press = 0.77576749356817 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 288.36621 -22916.659 0 -22767.599 -2295.2741 60930.23 43000 294.08733 -22918.97 0 -22766.953 2958.7039 60797.728 Loop time of 11.8529 on 1 procs for 1000 steps with 4000 atoms Performance: 7.289 ns/day, 3.292 hours/ns, 84.367 timesteps/s 79.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.591 | 11.591 | 11.591 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049332 | 0.049332 | 0.049332 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18253 | 0.18253 | 0.18253 | 0.0 | 1.54 Other | | 0.03029 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349111 ave 349111 max 349111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349111 Ave neighs/atom = 87.2777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.488312345158, Press = 0.833367212926128 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 294.08733 -22918.97 0 -22766.953 2958.7039 60797.728 44000 292.19942 -22920.757 0 -22769.716 -1303.2007 60891.982 Loop time of 8.92722 on 1 procs for 1000 steps with 4000 atoms Performance: 9.678 ns/day, 2.480 hours/ns, 112.017 timesteps/s 98.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7652 | 8.7652 | 8.7652 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031115 | 0.031115 | 0.031115 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11418 | 0.11418 | 0.11418 | 0.0 | 1.28 Other | | 0.01668 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349690 ave 349690 max 349690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349690 Ave neighs/atom = 87.4225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.475601873926, Press = 0.0310687073887446 Setting up Verlet run ...ing up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 329.57479 -22900.387 0 -22730.026 -3390.0479 61020.704 45000 332.97058 -22896.684 0 -22724.567 -1995.0851 61005.561 Loop time of 8.83509 on 1 procs for 1000 steps with 4000 atoms Performance: 9.779 ns/day, 2.454 hours/ns, 113.185 timesteps/s 98.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6713 | 8.6713 | 8.6713 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031554 | 0.031554 | 0.031554 | 0.0 | 0.36 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11541 | 0.11541 | 0.11541 | 0.0 | 1.31 Other | | 0.01684 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349400 ave 349400 max 349400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349400 Ave neighs/atom = 87.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87262726164, Press = -0.972131510685583 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 332.97058 -22896.684 0 -22724.567 -1995.0851 61005.561 46000 329.15708 -22893.51 0 -22723.365 -818.32064 60986.149 Loop time of 9.20766 on 1 procs for 1000 steps with 4000 atoms Performance: 9.383 ns/day, 2.558 hours/ns, 108.605 timesteps/s 97.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0291 | 9.0291 | 9.0291 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043712 | 0.043712 | 0.043712 | 0.0 | 0.47 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1176 | 0.1176 | 0.1176 | 0.0 | 1.28 Other | | 0.01726 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349872 ave 349872 max 349872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349872 Ave neighs/atom = 87.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859429896717, Press = -0.369983342319065 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 329.15708 -22893.51 0 -22723.365 -818.32064 60986.149 47000 326.52679 -22896.711 0 -22727.926 -2222.9295 61009.94 Loop time of 9.10127 on 1 procs for 1000 steps with 4000 atoms Performance: 9.493 ns/day, 2.528 hours/ns, 109.875 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9356 | 8.9356 | 8.9356 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0318 | 0.0318 | 0.0318 | 0.0 | 0.35 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11665 | 0.11665 | 0.11665 | 0.0 | 1.28 Other | | 0.01723 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349814 ave 349814 max 349814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349814 Ave neighs/atom = 87.4535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871279576049, Press = -0.25244448696514 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 326.52679 -22896.711 0 -22727.926 -2222.9295 61009.94 48000 333.68763 -22893.312 0 -22720.825 -1707.4635 61009.64 Loop time of 8.91316 on 1 procs for 1000 steps with 4000 atoms Performance: 9.694 ns/day, 2.476 hours/ns, 112.194 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7478 | 8.7478 | 8.7478 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032094 | 0.032094 | 0.032094 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11633 | 0.11633 | 0.11633 | 0.0 | 1.31 Other | | 0.01689 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349857 ave 349857 max 349857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349857 Ave neighs/atom = 87.4643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870522326966, Press = -0.740703040804667 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 333.68763 -22893.312 0 -22720.825 -1707.4635 61009.64 49000 334.60765 -22897.673 0 -22724.71 -1763.5781 61000.027 Loop time of 8.92686 on 1 procs for 1000 steps with 4000 atoms Performance: 9.679 ns/day, 2.480 hours/ns, 112.021 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7616 | 8.7616 | 8.7616 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031636 | 0.031636 | 0.031636 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11664 | 0.11664 | 0.11664 | 0.0 | 1.31 Other | | 0.01695 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350095 ave 350095 max 350095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350095 Ave neighs/atom = 87.5238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91344978718, Press = -0.691565700918436 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 334.60765 -22897.673 0 -22724.71 -1763.5781 61000.027 50000 333.4655 -22893.832 0 -22721.46 -2514.0528 61030.397 Loop time of 9.0888 on 1 procs for 1000 steps with 4000 atoms Performance: 9.506 ns/day, 2.525 hours/ns, 110.026 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9197 | 8.9197 | 8.9197 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03247 | 0.03247 | 0.03247 | 0.0 | 0.36 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11934 | 0.11934 | 0.11934 | 0.0 | 1.31 Other | | 0.0173 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350099 ave 350099 max 350099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350099 Ave neighs/atom = 87.5247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933078125357, Press = -1.3143218794447 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 333.4655 -22893.832 0 -22721.46 -2514.0528 61030.397 51000 330.3806 -22901.546 0 -22730.769 -2836.5007 61009.023 Loop time of 9.31038 on 1 procs for 1000 steps with 4000 atoms Performance: 9.280 ns/day, 2.586 hours/ns, 107.407 timesteps/s 95.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1457 | 9.1457 | 9.1457 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031467 | 0.031467 | 0.031467 | 0.0 | 0.34 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11624 | 0.11624 | 0.11624 | 0.0 | 1.25 Other | | 0.01692 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349920 ave 349920 max 349920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349920 Ave neighs/atom = 87.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917203329578, Press = -1.83347905767757 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 330.3806 -22901.546 0 -22730.769 -2836.5007 61009.023 52000 334.59646 -22895.247 0 -22722.29 -470.31572 60972.965 Loop time of 9.81288 on 1 procs for 1000 steps with 4000 atoms Performance: 8.805 ns/day, 2.726 hours/ns, 101.907 timesteps/s 93.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5651 | 9.5651 | 9.5651 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044665 | 0.044665 | 0.044665 | 0.0 | 0.46 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18614 | 0.18614 | 0.18614 | 0.0 | 1.90 Other | | 0.01693 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349748 ave 349748 max 349748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349748 Ave neighs/atom = 87.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.896881152327, Press = -1.68226364634201 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 334.59646 -22895.247 0 -22722.29 -470.31572 60972.965 53000 327.32372 -22893.641 0 -22724.444 -1601.7018 61006.002 Loop time of 15.3019 on 1 procs for 1000 steps with 4000 atoms ns/day, 4.121 hours/ns, 67.400 timesteps/s 59.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.59 | 14.59 | 14.59 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088521 | 0.088521 | 0.088521 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14088 | 0.14088 | 0.14088 | 0.0 | 0.95 Other | | 0.01692 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349127 ave 349127 max 349127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349127 Ave neighs/atom = 87.2818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.470421825486, Press = 1.2348615214526 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 293.81346 -22918.655 0 -22766.779 2228.3015 60815.818 54000 286.33479 -22921.378 0 -22773.368 -936.475 60881.521 Loop time of 17.6299 on 1 procs for 1000 steps with 4000 atoms Performance: 4.901 ns/day, 4.897 hours/ns, 56.722 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.354 | 17.354 | 17.354 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068063 | 0.068063 | 0.068063 | 0.0 | 0.39 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19116 | 0.19116 | 0.19116 | 0.0 | 1.08 Other | | 0.01684 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349416 ave 349416 max 349416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349416 Ave neighs/atom = 87.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.432356116176, Press = -0.533037913106681 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 286.33479 -22921.378 0 -22773.368 -936.475 60881.521 55000 296.8023 -22920.877 0 -22767.456 1732.4435 60824.561 Loop time of 13.3999 on 1 procs for 1000 steps with 4000 atoms Performance: 6.448 ns/day, 3.722 hours/ns, 74.628 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.153 | 13.153 | 13.153 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05302 | 0.05302 | 0.05302 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1762 | 0.1762 | 0.1762 | 0.0 | 1.31 Other | | 0.01777 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349298 ave 349298 max 349298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349298 Ave neighs/atom = 87.3245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.406982885411, Press = 0.525213080092555 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/ry allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 330.20597 -22897.774 0 -22727.087 1070.6973 60926.706 56000 333.30767 -22896.1 0 -22723.81 -195.64521 60962.672 Loop time of 17.8059 on 1 procs for 1000 steps with 4000 atoms Performance: 4.852 ns/day, 4.946 hours/ns, 56.161 timesteps/s 50.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.491 | 17.491 | 17.491 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08526 | 0.08526 | 0.08526 | 0.0 | 0.48 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21198 | 0.21198 | 0.21198 | 0.0 | 1.19 Other | | 0.01734 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350308 ave 350308 max 350308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350308 Ave neighs/atom = 87.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940837471184, Press = -0.428280865759687 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 333.30767 -22896.1 0 -22723.81 -195.64521 60962.672 57000 343.223 -22898.271 0 -22720.855 579.42991 60938.641 Loop time of 19.4808 on 1 procs for 1000 steps with 4000 atoms Performance: 4.435 ns/day, 5.411 hours/ns, 51.332 timesteps/s 52.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.021 | 19.021 | 19.021 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07884 | 0.07884 | 0.07884 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.35277 | 0.35277 | 0.35277 | 0.0 | 1.81 Other | | 0.02775 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349934 ave 349934 max 349934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349934 Ave neighs/atom = 87.4835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.987097080829, Press = -0.680383723386505 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 343.223 -22898.271 0 -22720.855 579.42991 60938.641 58000 332.64682 -22894.148 0 -22722.199 -2405.3603 61027.047 Loop time of 18.3166 on 1 procs for 1000 steps with 4000 atoms Performance: 4.717 ns/day, 5.088 hours/ns, 54.595 timesteps/s 52.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.985 | 17.985 | 17.985 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078328 | 0.078328 | 0.078328 | 0.0 | 0.43 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.22338 | 0.22338 | 0.22338 | 0.0 | 1.22 Other | | 0.03024 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350303 ave 350303 max 350303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350303 Ave neighs/atom = 87.5757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.976366873215, Press = -0.608509245530559 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 332.64682 -22894.148 0 -22722.199 -2405.3603 61027.047 59000 322.75535 -22897.698 0 -22730.862 -1219.0846 60979.357 Loop time of 16.7598 on 1 procs for 1000 steps with 4000 atoms Performance: 5.155 ns/day, 4.656 hours/ns, 59.666 timesteps/s 52.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.414 | 16.414 | 16.414 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09412 | 0.09412 | 0.09412 | 0.0 | 0.56 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.20299 | 0.20299 | 0.20299 | 0.0 | 1.21 Other | | 0.04855 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349830 ave 349830 max 349830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349830 Ave neighs/atom = 87.4575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.973554321504, Press = -0.424530225308498 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 322.75535 -22897.698 0 -22730.862 -1219.0846 60979.357 60000 334.74468 -22898.257 0 -22725.224 -1826.3684 60996.984 Loop time of 17.1344 on 1 procs for 1000 steps with 4000 atoms Performance: 5.042 ns/day, 4.760 hours/ns, 58.362 timesteps/s 51.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.819 | 16.819 | 16.819 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074327 | 0.074327 | 0.074327 | 0.0 | 0.43 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.205 | 0.205 | 0.205 | 0.0 | 1.20 Other | | 0.0364 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349805 ave 349805 max 349805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349805 Ave neighs/atom = 87.4513 Neighbor list builds = 0 Dangerous builds = 0 60958.0011118856 ALL DONE Total wall time: 0:15:19